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Comparison of experiment and theory for rBeF

18 10 23 14 56
Species with coordinate rBeF
Species Name
BeF2 Beryllium fluoride
BeF Beryllium monofluoride
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 2 0.107
PM3 1 0.002
PM6 2 0.026
composite G2 2 0.020
G3 2 0.020
G3B3 2 0.015
G3MP2 1 0.003
G4 2 0.022
CBS-Q 2 0.020

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 2 0.068 2 0.019 2 0.019 2 0.034 2 0.021 2 0.021 2 0.019 2 0.021 2 0.021 2 0.028 1 0.009 2 0.026 2 0.027 2 0.025 2 0.028 1 0.006 2 0.027 2 0.028 2 0.027
ROHF   1 0.015 1 0.015   1 0.003 1 0.003 1 0.012 1 0.003         1 0.038 1 0.005          
density functional LSDA 2 0.044 2 0.018 2 0.018 2 0.029 2 0.019 2 0.019 2 0.016 2 0.017 2 0.017 2 0.027   1 0.023 2 0.024 2 0.019   2 0.020 1 0.028    
BLYP 2 0.030 2 0.019 2 0.019 2 0.038 2 0.013 2 0.015 2 0.024 2 0.016 2 0.016 2 0.017   1 0.005 2 0.034 1 0.010   1 0.047      
B1B95 2 0.045 2 0.019 2 0.019 2 0.034 2 0.016 2 0.016 2 0.018 2 0.017 2 0.017 2 0.023   1 0.020 2 0.030 1 0.024   1 0.001 1 0.024    
B3LYP 2 0.044 2 0.018 2 0.018 2 0.033 2 0.015 2 0.015 2 0.018 2 0.015 2 0.015 2 0.022 1 0.003 2 0.025 2 0.028 2 0.015 1 0.024 1 0.002 2 0.016 2 0.017  
B3LYPultrafine         2 0.015               1 0.005 1 0.021   1 0.002 2 0.015    
B3PW91 2 0.042 2 0.018 2 0.018 2 0.035 2 0.015 2 0.015 2 0.018 2 0.015 2 0.015 2 0.021   1 0.018 2 0.030 2 0.018   1 0.038      
mPW1PW91 2 0.046 2 0.018 2 0.018 2 0.034 2 0.016 2 0.016 2 0.017 2 0.016 2 0.016 2 0.022   1 0.020 1 0.006 1 0.023   2 0.026 1 0.024    
M06-2X 1 0.056 1 0.021 2 0.018 1 0.003 2 0.017 1 0.023 1 0.015 1 0.022 1 0.022 1 0.032 2 0.021 1 0.022 1 0.003 1 0.026   1 0.001 1 0.027    
PBEPBE 2 0.030 2 0.020 1 0.008 1 0.008 2 0.015 2 0.015 2 0.023 2 0.016 2 0.016 2 0.017 1 0.013 1 0.008 2 0.036 2 0.013   1 0.012 1 0.012    
PBEPBEultrafine         2 0.015               1 0.014 1 0.012   1 0.012 1 0.012    
PBE1PBE 1 0.050 1 0.017 1 0.017 1 0.000 2 0.016 1 0.020 1 0.012 1 0.020 1 0.020 1 0.031   1 0.020 1 0.006 1 0.024   1 0.002 1 0.024    
HSEh1PBE 1 0.050 2 0.018 1 0.017 1 0.000 2 0.016 1 0.020 2 0.017 1 0.019 1 0.019 1 0.031   1 0.020 1 0.006 2 0.017   1 0.002 1 0.024    
TPSSh         2 0.014   2 0.015     2 0.018       2 0.014          
wB97X-D     2 0.019   2 0.014   2 0.016   2 0.015     2 0.020 2 0.016 2 0.015     2 0.015    
B97D3   2 0.022     2 0.016   2 0.019   2 0.015   2 0.013 2 0.030   2 0.013     2 0.017   2 0.017
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2 0.057 2 0.018 2 0.018 2 0.045 2 0.014 2 0.016 2 0.026 2 0.014 2 0.015 2 0.016   2 0.028 2 0.039 2 0.014 2 0.014 2 0.041 2 0.015 2 0.014  
MP2=FULL 2 0.054 2 0.018 1 0.013 1 0.014 2 0.015 2 0.015 2 0.023 2 0.015 2 0.015 1 0.031   1 0.012 1 0.017 1 0.018 2 0.017 2 0.036 1 0.022 1 0.024  
MP3         2 0.015   2 0.014                        
MP3=FULL         2 0.016   2 0.016                        
MP4   1 0.010     2 0.016     1 0.019 1 0.012     1 0.010 1 0.019 2 0.014   1 0.022 1 0.012    
MP4=FULL   1 0.010     1 0.013       1 0.013       1 0.019 1 0.019   1 0.017 1 0.022    
B2PLYP         1 0.011   1 0.026   1 0.012         1 0.006          
B2PLYP=FULL   1 0.018     1 0.012   1 0.022                        
B2PLYP=FULLultrafine         2 0.015               2 0.031 2 0.016     2 0.016    
Configuration interaction CID   1 0.016 1 0.016 1 0.009 2 0.016     2 0.017                      
CISD   1 0.015 1 0.015 1 0.010 2 0.016     1 0.022                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2 0.019 1 0.012 1 0.015 2 0.016 1 0.012 2 0.024 2 0.015 2 0.015 1 0.024   1 0.015 2 0.038 2 0.015   1 0.016 1 0.018    
QCISD(T)         2 0.016     1 0.017       1 0.013 1 0.017 1 0.017   1 0.018 1 0.016    
Coupled Cluster CCD   1 0.015 1 0.015 1 0.012 2 0.015 1 0.014 1 0.005 2 0.016 1 0.018 1 0.026   1 0.017 1 0.013 1 0.022   1 0.013 1 0.021    
CCSD         2 0.015     1 0.014       1 0.016 1 0.015 1 0.020   1 0.015 1 0.020    
CCSD=FULL         1 0.017             1 0.018 1 0.014 1 0.025   1 0.010 1 0.029    
CCSD(T)         2 0.016 1 0.019   1 0.016     1 0.008 1 0.013 2 0.038 2 0.015   2 0.039 2 0.015    
CCSD(T)=FULL         1 0.016             1 0.015 1 0.016 1 0.022   1 0.013 1 0.026    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2 0.052 2 0.017 2 0.021 2 0.026 2 0.054 2 0.025     2 0.022
density functional B1B95 1 0.074 1 0.023              
B3LYP 2 0.057 2 0.019 2 0.028 2 0.016 2 0.056 2 0.029     2 0.015
PBEPBE                 2 0.014
Moller Plesset perturbation MP2 2 0.076 2 0.027 2 0.041 2 0.015 2 0.074 2 0.048     2 0.014
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.